9MA3

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Mutant del23T45I in Complex with Nirmatrelvir (C2 space group)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2024-03-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	115.053, 53.888, 45.720
Unit cell angles	90.00, 102.29, 90.00

Refinement procedure

Resolution	34.510 - 2.400
R-factor	0.2154
Rwork	0.211
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nf5
RMSD bond length	0.002
RMSD bond angle	0.493
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	10774	884
<I/σ(I)>	13.5
Completeness [%]	96.6
Redundancy	4.9
CC(1/2)	0.995	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	200 mM ammonium acetate and 20% (v/v) PEG 3350